hymexazole_CONF1_gas

Title:	hymexazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380585
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C4H5NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

12
hymexazole_CONF1_gas
O	0.681634	1.090382	0.079707
O	-2.369078	-0.472735	-0.042186
N	-0.692694	1.084393	0.223355
C	1.053551	-0.200334	0.021454
C	0.002308	-1.032587	0.014702
C	-1.195246	-0.208941	0.042136
C	2.512989	-0.444516	-0.012117
H	0.022971	-2.106940	-0.038857
H	2.966416	0.003348	-0.897450
H	2.713284	-1.512729	-0.027850
H	3.001917	-0.014848	0.862697
H	-1.106368	1.876289	-0.247700

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C4	1.344494
O1	N3	1.381828
O2	C6	1.206059
N3	C6	1.399325
N3	H12	1.010009
C4	C7	1.480105
C4	C5	1.340822
C5	C6	1.453713
C5	H8	1.075886
C7	H10	1.086943
C7	H11	1.090397
C7	H9	1.090868

Total SCF energy

	Value	Units
Total Energy	-360.62358079	Eh
Nuclear Repulsion	296.14482073	Eh
Electronic Energy	-656.76840152	Eh
One Electron Energy	-1076.99232344	Eh
Two Electron Energy	420.22392193	Eh
Potential Energy	-719.85265920	Eh
Kinetic Energy	359.22907841	Eh
Virial Ratio	2.00388193
Dispersion correction	-0.002630971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.12506	-5.37126	1.75380
y	-1.66202	1.93821	0.27618
z	-0.52476	0.25922	-0.26554
μ [Debye]			4.56293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-360.62358079	Eh
Final Single Point Energy	-360.62621176
Nuclear Repulsion	296.14482073	Eh
Dispersion correction	-0.002630971	Eh

Report data

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